2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C10H7F3O4 — CID 16790000

IUPAC2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H7F3O4/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4H,5H2,(H,15,16)
InChIKeySDCMENAXLZCVLB-UHFFFAOYSA-N
MW248.16 g/mol
LogP1.78
Rot. Bonds4

About 2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid

2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 16790000) has the molecular formula C10H7F3O4 and a molecular weight of 248.16 g/mol. Its IUPAC name is 2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID16790000
Molecular FormulaC10H7F3O4
Molecular Weight248.16 g/mol
Exact Mass248.03
IUPAC Name2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C10H7F3O4/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4H,5H2,(H,15,16)
InChIKeySDCMENAXLZCVLB-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 103446073
1-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 62620228
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119238043
3-ethyl-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 103446982
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
3-methoxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 116746756
(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
4-[2-[2-[4-(trifluoromethoxy)phenyl]acetyl]oxyethyl]benzoic acid
CID 157226623
2-oxo-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 57248551
1-methyl-3-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]urea
CID 47384187

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 16790000) is 2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)C(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is SDCMENAXLZCVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O4/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4H,5H2,(H,15,16).
What are the key properties of 2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 248.16 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 16790000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).